ethyl 5-[(5-chloro-1,3-benzoxazol-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate

C25H22ClN5O3 — CID 108779078

About ethyl 5-[(5-chloro-1,3-benzoxazol-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate

ethyl 5-[(5-chloro-1,3-benzoxazol-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate (PubChem CID 108779078) has the molecular formula C25H22ClN5O3 and a molecular weight of 475.94 g/mol. Its IUPAC name is ethyl 5-[(5-chloro-1,3-benzoxazol-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(5-chloro-1,3-benzoxazol-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
• PubChem CID: 108779078
• Molecular Formula: C25H22ClN5O3
• Molecular Weight: 475.94 g/mol
• Exact Mass: 475.14
• IUPAC Name: ethyl 5-[(5-chloro-1,3-benzoxazol-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(-c2cc(C)c3cc(C)cc(C)c3n2)c1Nc1nc2cc(Cl)ccc2o1
• InChI: InChI=1S/C25H22ClN5O3/c1-5-33-24(32)18-12-27-31(21-10-14(3)17-9-13(2)8-15(4)22(17)29-21)23(18)30-25-28-19-11-16(26)6-7-20(19)34-25/h6-12H,5H2,1-4H3,(H,28,30)
• InChIKey: XLHFYAWAKFXDHX-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 95.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.94
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-chloro-1,3-benzoxazol-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate?

The IUPAC name of ethyl 5-[(5-chloro-1,3-benzoxazol-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate (CID 108779078) is ethyl 5-[(5-chloro-1,3-benzoxazol-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 5-[(5-chloro-1,3-benzoxazol-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate?

The canonical SMILES for ethyl 5-[(5-chloro-1,3-benzoxazol-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(C)c3cc(C)cc(C)c3n2)c1Nc1nc2cc(Cl)ccc2o1.

What is the InChIKey of ethyl 5-[(5-chloro-1,3-benzoxazol-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate?

The InChIKey is XLHFYAWAKFXDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O3/c1-5-33-24(32)18-12-27-31(21-10-14(3)17-9-13(2)8-15(4)22(17)29-21)23(18)30-25-28-19-11-16(26)6-7-20(19)34-25/h6-12H,5H2,1-4H3,(H,28,30).

What are the key properties of ethyl 5-[(5-chloro-1,3-benzoxazol-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate?

ethyl 5-[(5-chloro-1,3-benzoxazol-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate has a molecular weight of 475.94 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(5-chloro-1,3-benzoxazol-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 108779078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).